methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine

C7H13I2N3O3S — CID 172919861

IUPACmethyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine
SMILESCN=C=O.CS/C(=N/O)C(=O)N(C)C.II
InChIInChI=1S/C5H10N2O2S.C2H3NO.I2/c1-7(2)5(8)4(6-9)10-3;1-3-2-4;1-2/h9H,1-3H3;1H3;/b6-4+;;
InChIKeyYYJAQGQSEDYIBI-SLNOCBGISA-N
MW473.07 g/mol
LogP1.95
Rot. Bonds

About methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine

methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine (PubChem CID 172919861) has the molecular formula C7H13I2N3O3S and a molecular weight of 473.07 g/mol. Its IUPAC name is methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine.

Molecular Properties

Compound Namemethyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine
PubChem CID172919861
Molecular FormulaC7H13I2N3O3S
Molecular Weight473.07 g/mol
Exact Mass472.88
IUPAC Namemethyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine
SMILESCN=C=O.CS/C(=N/O)C(=O)N(C)C.II
InChIInChI=1S/C5H10N2O2S.C2H3NO.I2/c1-7(2)5(8)4(6-9)10-3;1-3-2-4;1-2/h9H,1-3H3;1H3;/b6-4+;;
InChIKeyYYJAQGQSEDYIBI-SLNOCBGISA-N
XLogP1.95
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.07
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1E,2Z)-N,N'-dihydroxyethanediimidothioate
CID 136866772
dimethyl N,N'-dihydroxyethanediimidothioate
CID 135492735
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
iodoform;methylimino(oxo)methane
CID 123231601
methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
CID 163360409
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333
methylcarbamic acid;methylimino(oxo)methane
CID 161055798
4-(N'-hydroxycarbamimidoyl)-N,N-dimethyl-4-methylsulfanylpiperidine-1-carboxamide
CID 79153764
methylimino(oxo)methane;N-methylmethanamine
CID 172719912
N,N-dimethylacetamide;molecular iodine
CID 158534416
2-fluoro-N,N-dimethyl-3-oxoprop-2-enamide
CID 89462885
methyl 2-amino-N-iodo-2-oxoethanimidothioate
CID 163983413

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine?
The IUPAC name of methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine (CID 172919861) is methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine.
What is the SMILES notation for methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine?
The canonical SMILES for methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine is CN=C=O.CS/C(=N/O)C(=O)N(C)C.II.
What is the InChIKey of methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine?
The InChIKey is YYJAQGQSEDYIBI-SLNOCBGISA-N. The full InChI is InChI=1S/C5H10N2O2S.C2H3NO.I2/c1-7(2)5(8)4(6-9)10-3;1-3-2-4;1-2/h9H,1-3H3;1H3;/b6-4+;;.
What are the key properties of methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine?
methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine has a molecular weight of 473.07 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-2-(dimethylamino)-N-hydroxy-2-oxoethanimidothioate;methylimino(oxo)methane;molecular iodine is sourced from PubChem (CID 172919861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).